GENERAL INFO

Title: 000270361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H28O4S2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1607.68765942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3085 4.2135 4.9473 6.8963

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5396 -129.6373 -142.7406 -1.6515 -9.0142 11.6285

JOB |

Energies

Energy Value Units
SCF Done: -1607.68769374 Eh
Zero-point correction 0.393420 Eh
Thermal correction to Energy 0.420417 Eh
Thermal correction to Enthalpy 0.421362 Eh
Thermal correction to Gibbs Free Energy 0.331587 Eh
Sum of electronic and zero-point Energies -1607.294274 Eh
Sum of electronic and thermal Energies -1607.267276 Eh
Sum of electronic and thermal Enthalpies -1607.266332 Eh
Sum of electronic and thermal Free Energies -1607.356107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5265 4.0288 4.9944 6.8963

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0059 -130.1412 -142.5227 -0.6080 -8.5515 11.4571

Report data Creative Commons License
This HTML file Creative Commons License